BaF2
Barium fluoride · Barium difluoride
Barium fluoride is a crystalline inorganic compound that is highly transparent across a broad range of the electromagnetic spectrum. It is primarily utilized in optical components due to its excellent clarity and durability in specialized environments.
Key Properties
Cross-validated computational properties for Barium fluoride, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for BaF2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 6.60 | 0.0000 | -6.078 | 4.83 |
| Pnma (No. 62) | orthorhombic | 6.86 | 0.0187 | -6.059 | 5.36 |
| P63/mmc (No. 194) | hexagonal | 5.93 | 0.1363 | -5.942 | 5.45 |
| P3m1 (No. 156) | Trigonal | — | — | — | 3.85 |
| Pnma (No. 62) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 3.78 |
| Cm (No. 8) | Monoclinic | — | — | — | 4.88 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.03 |
| P1 (No. 1) | Triclinic | — | — | — | 2.41 |
| P1 (No. 1) | Triclinic | — | — | — | 3.19 |
| P1 (No. 1) | Triclinic | — | — | — | 3.64 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaF2.
Applications
Where Barium fluoride is used.
Frequently Asked Questions
Common questions about Barium fluoride, answered from cross-validated data.
What is BaF2?
Barium fluoride is a crystalline inorganic compound that is highly transparent across a broad range of the electromagnetic spectrum. It is primarily utilized in optical components due to its excellent clarity and durability in specialized environments.
What is BaF2 used for?
What is the band gap of BaF2?
Is BaF2 a metal, semiconductor, or insulator?
Is BaF2 thermodynamically stable?
What is the crystal structure of BaF2?
What is the density of BaF2?
How many polymorphs of BaF2 are known?
How is BaF2 synthesized?
What elements does BaF2 contain?
Where does the data for BaF2 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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